REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cu8_1_P DATA FIRST_RESID 256 DATA SEQUENCE RSTXTPNVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 256 R HA 0.000 nan 4.340 nan 0.000 0.208 256 R C 0.000 176.300 176.300 0.000 0.000 0.893 256 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 256 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 257 S N 1.005 116.705 115.700 0.000 0.000 2.617 257 S HA 0.419 4.889 4.470 0.000 0.000 0.269 257 S C 0.493 175.094 174.600 0.001 0.000 1.292 257 S CA -0.195 58.006 58.200 0.001 0.000 1.010 257 S CB 1.266 64.467 63.200 0.001 0.000 0.944 257 S HN 0.441 nan 8.310 nan 0.000 0.536 261 P HA 0.476 nan 4.420 nan 0.000 0.277 261 P C -0.379 176.931 177.300 0.016 0.000 1.271 261 P CA -0.719 62.386 63.100 0.009 0.000 0.795 261 P CB 0.635 32.341 31.700 0.010 0.000 1.101 262 N N -0.435 118.269 118.700 0.006 0.000 2.345 262 N HA -0.043 4.697 4.740 0.000 0.000 0.243 262 N C 1.592 177.143 175.510 0.069 0.000 1.246 262 N CA -0.036 53.023 53.050 0.015 0.000 0.863 262 N CB 0.491 38.955 38.487 -0.039 0.000 1.096 262 N HN 0.134 nan 8.380 nan 0.000 0.446 263 V N 1.255 121.265 119.914 0.160 0.000 2.287 263 V HA -0.175 3.945 4.120 0.000 0.000 0.248 263 V C 0.730 176.910 176.094 0.143 0.000 1.053 263 V CA 1.978 64.377 62.300 0.165 0.000 1.027 263 V CB -0.942 30.971 31.823 0.149 0.000 0.646 263 V HN 0.943 nan 8.190 nan 0.000 0.447 264 H N 0.000 119.070 119.070 -0.000 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 264 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 264 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496